N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 389781
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2n(c1)ccs2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-13(12(2)19(3)18-11)9-20(5-7-23-4)15(22)14-10-21-6-8-24-16(21)17-14/h6,8,10H,5,7,9H2,1-4H3
• InChIKey: XVMKULLMDPBWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9112797
• LogD (pH = 7.4): 0.9133561
• Log P: 0.91338265
• 摩尔折射率: 116.3129 cm^3
• 极化性: 34.63128 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6